tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate

C24H23BrCl2F3NO3 — CID 134222022

IUPACtert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate
SMILESCc1cc(C(/C=C/c2ccc(C(=O)NCC(=O)OC(C)(C)C)c(Br)c2)C(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C24H23BrCl2F3NO3/c1-13-9-15(11-19(26)21(13)27)17(24(28,29)30)8-6-14-5-7-16(18(25)10-14)22(33)31-12-20(32)34-23(2,3)4/h5-11,17H,12H2,1-4H3,(H,31,33)/b8-6+
InChIKeyFLPIRUKSRGHRCL-SOFGYWHQSA-N
MW581.26 g/mol
LogP7.50
Rot. Bonds6

About tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate

tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate (PubChem CID 134222022) has the molecular formula C24H23BrCl2F3NO3 and a molecular weight of 581.26 g/mol. Its IUPAC name is tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate
PubChem CID134222022
Molecular FormulaC24H23BrCl2F3NO3
Molecular Weight581.26 g/mol
Exact Mass579.02
IUPAC Nametert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate
SMILESCc1cc(C(/C=C/c2ccc(C(=O)NCC(=O)OC(C)(C)C)c(Br)c2)C(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C24H23BrCl2F3NO3/c1-13-9-15(11-19(26)21(13)27)17(24(28,29)30)8-6-14-5-7-16(18(25)10-14)22(33)31-12-20(32)34-23(2,3)4/h5-11,17H,12H2,1-4H3,(H,31,33)/b8-6+
InChIKeyFLPIRUKSRGHRCL-SOFGYWHQSA-N
XLogP7.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.26
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[2-oxo-2-(prop-2-enylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 89309775
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]propanethioamide
CID 152794865
2-bromo-N-[2-(ethylcarbamothioylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123659763
ethyl 2-bromo-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoate
CID 123405669
tert-butyl 4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-methyl-4-oxobutanoate
CID 148751489
N-[2-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-2-oxoethyl]but-2-ynamide
CID 148862213
N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226554
2-[[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]propanoic acid
CID 90216628
2-bromo-N-[2-(3,3,3-trifluoropropanoylamino)propyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227297
4-[2-bromo-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]-N-tert-butyl-4-oxobutanamide
CID 152998824
ethyl 2-bromo-4-[(E)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]benzoate
CID 134221895
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123843956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate (CID 134222022) is tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate is Cc1cc(C(/C=C/c2ccc(C(=O)NCC(=O)OC(C)(C)C)c(Br)c2)C(F)(F)F)cc(Cl)c1Cl.
What is the InChIKey of tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate?
The InChIKey is FLPIRUKSRGHRCL-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H23BrCl2F3NO3/c1-13-9-15(11-19(26)21(13)27)17(24(28,29)30)8-6-14-5-7-16(18(25)10-14)22(33)31-12-20(32)34-23(2,3)4/h5-11,17H,12H2,1-4H3,(H,31,33)/b8-6+.
What are the key properties of tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate?
tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate has a molecular weight of 581.26 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-bromo-4-[(E)-3-(3,4-dichloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]benzoyl]amino]acetate is sourced from PubChem (CID 134222022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).